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645-05-6

Basic Information
CAS No.: 645-05-6
Name: Altretamine
Article Data: 26
Molecular Structure:
Molecular Structure of 645-05-6 (Altretamine)
Formula: C9H18N6
Molecular Weight: 210.282
Synonyms: 2,4,6-Tris(dimethylamino)-1,3,5-triazine;2,4,6-Tris(dimethylamino)-s-triazine;Hexamethylmelamine;
EINECS: 211-428-4
Density: 1.148 g/cm3
Melting Point: 171-175 °C(lit.)
Boiling Point: 339.4 °C at 760 mmHg
Flash Point: 159.1 °C
Solubility: insoluble in water
Appearance: Colorless crystalline solid
Hazard Symbols: HarmfulXn
Risk Codes: 22-36/37/38
Safety: 26-36
PSA: 48.39000
LogP: 0.06960
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  • Altretamine [2,4,6-Tris(dimethylamino)-1,3,5-triazine] 645-05-6

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    Altretamine [2,4,6-Tris(dimethylamino)-1,3,5-triazine] 645-05-6

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Specification

The Hexamethylmelamine , with cas registry number of 645-05-6, belongs to the classes of (1) Agricultural Chemical ; (2) Alkylating agents ; (3) Antineoplastic ; (4) Antineoplastic Agents ; (5) Antineoplastic agents, alkylating ; (6) Drug / Therapeutic Agent ; (7) Insect attractant, repellent and chemosterilant ; (8) Noxae. Its IUPAC name is called 2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine . The systematic name is called N,N,N',N',N'',N''-hexamethyl-1,3,5-triazine-2,4,6-triamine . This compound has many synonyms, but the superlist name is called Altretamine .

Physical properties of Hexamethylmelamine are: (1) ACD/LogP: 2.42 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): 2.03 ; (4) ACD/LogD (pH 7.4): 2.41 ; (5) ACD/BCF (pH 5.5): 16.43 ; (6) ACD/BCF (pH 7.4): 39.92 ; (7) ACD/KOC (pH 5.5): 199.51 ; (8) ACD/KOC (pH 7.4): 484.7 ; (9) #H bond acceptors: 6 ; (10) #H bond donors: 0 ; (11) #Freely Rotating Bonds: 3 ; (12) Index of Refraction: 1.609 ; (13) Molar Refractivity: 63.46 cm3 ; (14) Molar Volume: 183 cm3 ; (15) Surface Tension: 53.7 dyne/cm ; (16) Density: 1.148 g/cm3 ; (17) Flash Point: 159.1 °C ; (18) Enthalpy of Vaporization: 58.29 kJ/mol ; (19) Boiling Point: 339.4 °C at 760 mmHg ; (20) Vapour Pressure: 9.2E-05 mmHg at 25°C

Preparation of Hexamethylmelamine : This chemical can be prepared by dimethylcyanamide . The reaction occurs at temperature of 20 ℃ using the reagent of  LiCH (SiMe3) 2 and the solvent of hexane for 12 hours. The yield is about 91%.

Uses of Hexamethylmelamine : (1) It has been used to treat refractory ovarian cancer as a drug. (2)This chemical is mostly used in organic synthesis. It can used as a reactant to give 4,6-bis-dimethylamino-1H-[1,3,5]triazin-2-one and O-(4,6-bis-dimethylamino-[1,3,5]triazin-2-yl)-N,N-dimethyl-hydroxylamine . The reaction occures at the temperature of 50 ℃ using the reagent of MCPBA and the solvent of CHCl3 for 24 hour (s). And this process also needs other conditions.

When you are using this chemical, please be cautious about it as the following:
The Hexamethylmelamine is a poison by ingestion, intraperitoneal, and intravenous routes. When heated to decomposition, it emits toxic fumes of NOx. It is irritating to eyes, respiratory system and skin and harmful if swallowed. When use it, wear suitable protective clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice

You can still convert the following datas into molecular structure:
(1) SMILES:n1c(nc(nc1N(C)C)N(C)C)N(C)C;
(2) InChI:InChI=1/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 ;
(3) InChIKey:UUVWYPNAQBNQJQ-UHFFFAOYAJ

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
chicken LD50 oral 341mg/kg (341mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)

BEHAVIORAL: ATAXIA
Toxicology and Applied Pharmacology. Vol. 16, Pg. 100, 1970.
dog LDLo intravenous 100mg/kg (100mg/kg) BLOOD: PIGMENTED OR NUCLEATED RED BLLOD CELLS

BLOOD: CHANGES IN LEUCOCYTE (WBC) COUNT
National Technical Information Service. Vol. PB293-046,
guinea pig LD50 oral 255mg/kg (255mg/kg)   "Principles of Insect Chemosterilization," Labrecque, G.C., and C.N. Smith, eds., New York, Appleton-Century-Crofts, 1968Vol. -, Pg. 315, 1968.
human TDLo oral 8mg/kg (8mg/kg) GASTROINTESTINAL: NAUSEA OR VOMITING

BLOOD: LEUKOPENIA
Cancer Chemotherapy Reports, Part 1. Vol. 56, Pg. 505, 1972.
mouse LD10 intraperitoneal 200mg/kg (200mg/kg) BLOOD: GRANULOCYTOPENIA

BLOOD: CHANGES IN BONE MARROW NOT INCLUDED ABOVE
Cancer Research. Vol. 40, Pg. 2762, 1980.
mouse LD50 intravenous 171mg/kg (171mg/kg) CARDIAC: CARDIOMYOPATHY INCLUDING INFARCTION

LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), ZONAL"
National Technical Information Service. Vol. PB293-046,
mouse LD50 oral 437mg/kg (437mg/kg) SENSE ORGANS AND SPECIAL SENSES: CHROMODACYRORREA: EYE

BLOOD: HEMORRHAGE
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 160, Pg. 83, 1966.
rat LD50 intraperitoneal 265mg/kg (265mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 100, Pg. 398, 1950.
rat LD50 oral 350mg/kg (350mg/kg)   "Principles of Insect Chemosterilization," Labrecque, G.C., and C.N. Smith, eds., New York, Appleton-Century-Crofts, 1968Vol. -, Pg. 315, 1968.